3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine

C12H20N4O3 — CID 79465434

IUPAC3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine
SMILESCCc1nn(C)c(OC2CCCC(N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-10-11(16(17)18)12(15(2)14-10)19-9-6-4-5-8(13)7-9/h8-9H,3-7,13H2,1-2H3
InChIKeyNLLLGUXINXQVFE-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.54
Rot. Bonds4

About 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine

3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine (PubChem CID 79465434) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine.

Molecular Properties

Compound Name3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine
PubChem CID79465434
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine
SMILESCCc1nn(C)c(OC2CCCC(N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-10-11(16(17)18)12(15(2)14-10)19-9-6-4-5-8(13)7-9/h8-9H,3-7,13H2,1-2H3
InChIKeyNLLLGUXINXQVFE-UHFFFAOYSA-N
XLogP1.54
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine?
The IUPAC name of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine (CID 79465434) is 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine.
What is the SMILES notation for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine?
The canonical SMILES for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine is CCc1nn(C)c(OC2CCCC(N)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine?
The InChIKey is NLLLGUXINXQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-10-11(16(17)18)12(15(2)14-10)19-9-6-4-5-8(13)7-9/h8-9H,3-7,13H2,1-2H3.
What are the key properties of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine?
3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine has a molecular weight of 268.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxycyclohexan-1-amine is sourced from PubChem (CID 79465434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).